MMsINC Database Search


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MMsINC code: MMs00087007

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C1CC(CC(NCCc2c3c([nH]c2)cccc3)=C1)c1ccccc1

InChI:

InChI=1/C22H22N2O/c25-20-13-18(16-6-2-1-3-7-16)12-19(14-20)23-11-10-17-15-24-22-9-5-4-8-21(17)22/h1-9,14-15,18,23-24H,10-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7366 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -3.99608	SlogP: 4.33057	Reactive groups: 1

Topological Properties
Globularity: 0.0616736	Sterimol/B1: 2.54386	Sterimol/B2: 4.55974	Sterimol/B3: 4.95051
Sterimol/B4: 6.27946	Sterimol/L: 19.1134

Surface and Volume Properties
Accessible surface: 618.536	Positive charged surface: 364.002	Negative charged surface: 250.246	Volume: 338.25
Hydrophobic surface: 505.757	Hydrophilic surface: 112.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.